Abstract

In the present work, the non-bonding interaction of the new drug Alectinib and the CNT(6,6-6) nanotube has been studied at the B3LYP/6-31G* level of theory. Results have shown that the electronic properties, chemical shift tensors, and natural charges are sensitive to the adsorption on the CNT(6,6-6) nanotube. Furthermore, we studied the electronic spectra of the Alectinib and the complex CNT(6,6-6)/Alectinib by time dependent DFT (TD-DFT) method for investigation of the maximum wavelength value of the Alectinib before and after the non-bonded interaction with the CNT(6,6-6) nanotube. It was found that the adsorption of the compound Alectinib over the CNT(6,6-6) changed the value λmax as bathochromic shift.